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{
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"results": [
{
"id": "mp-768893",
"created_at": "2022-09-04T14:46:39.740846Z",
"structure_string": "Mg8 Te12 O36\n1.0\n7.258758 0.000000 0.000000\n0.000000 9.184115 0.000000\n0.000000 6.663727 10.685478\nMg Te O\n8 12 36\ndirect\n0.869111 0.604485 0.859070 Mg\n0.376961 0.595187 0.862291 Mg\n0.876961 0.404813 0.637709 Mg\n0.369111 0.395515 0.640930 Mg\n0.630889 0.604485 0.359070 Mg\n0.123039 0.595187 0.362291 Mg\n0.623039 0.404813 0.137709 Mg\n0.130889 0.395515 0.140930 Mg\n0.126921 0.995646 0.751469 Te\n0.114788 0.776764 0.559499 Te\n0.619140 0.760329 0.571475 Te\n0.373079 0.995646 0.251469 Te\n0.119140 0.239671 0.928525 Te\n0.614788 0.223236 0.940501 Te\n0.385212 0.776764 0.059499 Te\n0.880860 0.760329 0.071475 Te\n0.626921 0.004354 0.748531 Te\n0.380860 0.239671 0.428525 Te\n0.885212 0.223236 0.440501 Te\n0.873079 0.004354 0.248531 Te\n0.566382 0.930641 0.925116 O\n0.191730 0.916914 0.925719 O\n0.876149 0.959331 0.814411 O\n0.613466 0.772407 0.792141 O\n0.133461 0.761528 0.794815 O\n0.933618 0.930641 0.425116 O\n0.308270 0.916914 0.425719 O\n0.623851 0.959331 0.314411 O\n0.844520 0.672973 0.670300 O\n0.412442 0.637471 0.677268 O\n0.140524 0.417359 0.966299 O\n0.611913 0.417664 0.958098 O\n0.111913 0.582336 0.541902 O\n0.640524 0.582641 0.533701 O\n0.886534 0.772407 0.292141 O\n0.912442 0.362529 0.822732 O\n0.366539 0.761528 0.294815 O\n0.344520 0.327027 0.829700 O\n0.655480 0.672973 0.170300 O\n0.633461 0.238472 0.705185 O\n0.087558 0.637471 0.177268 O\n0.113466 0.227593 0.707859 O\n0.359476 0.417359 0.466299 O\n0.888087 0.417664 0.458098 O\n0.388087 0.582336 0.041902 O\n0.859476 0.582641 0.033701 O\n0.587558 0.362529 0.322732 O\n0.155480 0.327027 0.329700 O\n0.376149 0.040669 0.685589 O\n0.691730 0.083086 0.574281 O\n0.066382 0.069359 0.574884 O\n0.866539 0.238472 0.205185 O\n0.386534 0.227593 0.207859 O\n0.123851 0.040669 0.185589 O\n0.808270 0.083086 0.074281 O\n0.433618 0.069359 0.074884 O\n",
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"elements": [
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"Te",
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],
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"volume": 712.3502570268951,
"volume_molar": 7.660488425425252,
"formula_full": "Mg8 Te12 O36",
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"formula_anonymous": "A2B3C9",
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"updated_at": "2021-11-28T01:37:49.395000Z",
"spacegroup": 14
},
{
"id": "mp-31691",
"created_at": "2022-09-04T14:44:20.924327Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n7.952271 -0.137762 -0.151563\n3.434426 7.173724 0.151563\n-0.113777 0.184131 10.487687\nLi Cr P O\n4 4 8 28\ndirect\n0.278111 0.278544 0.000684 Li\n0.721889 0.721457 0.999317 Li\n0.721457 0.721888 0.500684 Li\n0.278544 0.278112 0.499317 Li\n0.673144 0.326393 0.093042 Cr\n0.673607 0.326856 0.593042 Cr\n0.326393 0.673145 0.406957 Cr\n0.326855 0.673608 0.906957 Cr\n0.672794 0.109877 0.857947 P\n0.327206 0.890124 0.142053 P\n0.681654 0.106876 0.358908 P\n0.893123 0.318346 0.858908 P\n0.109876 0.672795 0.642053 P\n0.106876 0.681654 0.141092 P\n0.318346 0.893124 0.641092 P\n0.890124 0.327206 0.357947 P\n0.246616 0.549263 0.541014 O\n0.712759 0.911838 0.381595 O\n0.916648 0.697139 0.620660 O\n0.911838 0.712759 0.118405 O\n0.088162 0.287241 0.881595 O\n0.083353 0.302860 0.379339 O\n0.287241 0.088163 0.618405 O\n0.302861 0.083352 0.120661 O\n0.197884 0.602323 0.777111 O\n0.192231 0.610261 0.276765 O\n0.241510 0.554168 0.040746 O\n0.389739 0.807770 0.776765 O\n0.122003 0.873065 0.618713 O\n0.126936 0.877997 0.118713 O\n0.549262 0.246616 0.958986 O\n0.802116 0.397676 0.222889 O\n0.602324 0.197884 0.722889 O\n0.610261 0.192231 0.223235 O\n0.697139 0.916648 0.879339 O\n0.397676 0.802115 0.277111 O\n0.445832 0.758490 0.540747 O\n0.450738 0.753384 0.041014 O\n0.873066 0.122002 0.881287 O\n0.877998 0.126936 0.381287 O\n0.753385 0.450738 0.458986 O\n0.758490 0.445832 0.959254 O\n0.807769 0.389739 0.723234 O\n0.554169 0.241510 0.459254 O\n",
"nsites": 44,
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"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.565994394121067,
"density_atomic": 0.07299049481170193,
"volume": 602.8182178173954,
"volume_molar": 8.25058218270158,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -336.79789105,
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"band_gap": 0.8635,
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"updated_at": "2021-11-28T01:36:33.038000Z",
"spacegroup": 15
},
{
"id": "mp-1202063",
"created_at": "2022-09-04T14:41:37.256348Z",
"structure_string": "K4 Ni2 H24 Se4 O28\n1.0\n12.485483 0.000000 0.000000\n0.000000 6.327750 0.000000\n0.000000 2.212756 8.929710\nK Ni H Se O\n4 2 24 4 28\ndirect\n0.159073 0.659672 0.637195 K\n0.659073 0.340328 0.862805 K\n0.840927 0.340328 0.362805 K\n0.340927 0.659672 0.137195 K\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.414453 0.689364 0.704051 H\n0.914453 0.310636 0.795949 H\n0.585547 0.310636 0.295949 H\n0.085547 0.689364 0.204051 H\n0.372783 0.910570 0.741058 H\n0.872783 0.089430 0.758942 H\n0.627217 0.089430 0.258942 H\n0.127217 0.910570 0.241058 H\n0.404940 0.072989 0.234709 H\n0.904940 0.927011 0.265291 H\n0.595060 0.927011 0.765291 H\n0.095060 0.072989 0.734709 H\n0.316864 0.991548 0.363605 H\n0.816864 0.008452 0.136395 H\n0.683136 0.008452 0.636395 H\n0.183136 0.991548 0.863605 H\n0.549317 0.663857 0.401942 H\n0.049317 0.336143 0.098058 H\n0.450683 0.336143 0.598058 H\n0.950683 0.663857 0.901942 H\n0.637108 0.665468 0.528162 H\n0.137108 0.334532 0.971838 H\n0.362892 0.334532 0.471838 H\n0.862892 0.665468 0.028162 H\n0.363206 0.273048 0.911667 Se\n0.863206 0.726952 0.588333 Se\n0.636794 0.726952 0.088333 Se\n0.136794 0.273048 0.411667 Se\n0.257536 0.437373 0.911353 O\n0.757536 0.562627 0.588647 O\n0.742464 0.562627 0.088647 O\n0.242464 0.437373 0.411353 O\n0.430112 0.244500 0.072635 O\n0.930112 0.755500 0.427365 O\n0.569888 0.755500 0.927365 O\n0.069888 0.244500 0.572635 O\n0.445561 0.394358 0.771987 O\n0.945561 0.605642 0.728013 O\n0.554439 0.605642 0.228013 O\n0.054439 0.394358 0.271987 O\n0.321200 0.029647 0.889029 O\n0.821200 0.970353 0.610971 O\n0.678800 0.970353 0.110971 O\n0.178800 0.029647 0.389029 O\n0.386616 0.837083 0.658530 O\n0.886616 0.162917 0.841470 O\n0.613384 0.162917 0.341470 O\n0.113384 0.837083 0.158530 O\n0.391842 0.967674 0.333516 O\n0.891842 0.032326 0.166484 O\n0.608158 0.032326 0.666484 O\n0.108158 0.967674 0.833516 O\n0.560941 0.702037 0.499217 O\n0.060941 0.297963 0.000783 O\n0.439059 0.297963 0.500783 O\n0.939059 0.702037 0.999217 O\n",
"nsites": 62,
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"elements": [
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"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Ni-O-Se",
"density": 2.4991783558422194,
"density_atomic": 0.087881947865521,
"volume": 705.4918729711571,
"volume_molar": 6.852534458174755,
"formula_full": "K4 Ni2 H24 Se4 O28",
"formula_reduced": "K2NiH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -336.80441788,
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"updated_at": "2021-11-28T01:35:28.609000Z",
"spacegroup": 14
},
{
"id": "mp-18555",
"created_at": "2022-09-04T14:39:09.282379Z",
"structure_string": "K4 Er4 S8 O32\n1.0\n13.501145 0.000000 0.000000\n0.000000 5.496255 0.000000\n0.000000 4.980905 8.878416\nK Er S O\n4 4 8 32\ndirect\n0.088308 0.590253 0.656119 K\n0.588308 0.409747 0.843881 K\n0.911692 0.409747 0.343881 K\n0.411692 0.590253 0.156119 K\n0.348558 0.090297 0.686895 Er\n0.848558 0.909703 0.813105 Er\n0.651442 0.909703 0.313105 Er\n0.151442 0.090297 0.186895 Er\n0.116690 0.823247 0.920067 S\n0.616690 0.176753 0.579933 S\n0.883310 0.176753 0.079933 S\n0.383310 0.823247 0.420067 S\n0.337400 0.360190 0.886954 S\n0.837400 0.639810 0.613046 S\n0.662600 0.639810 0.113046 S\n0.162600 0.360190 0.386954 S\n0.033345 0.936112 0.811166 O\n0.533345 0.063888 0.688834 O\n0.966655 0.063888 0.188834 O\n0.466655 0.936112 0.311166 O\n0.378648 0.968700 0.510230 O\n0.878648 0.031300 0.989770 O\n0.621352 0.031300 0.489770 O\n0.121352 0.968700 0.010230 O\n0.101284 0.519998 0.021595 O\n0.601284 0.480002 0.478405 O\n0.898716 0.480002 0.978405 O\n0.398716 0.519998 0.521595 O\n0.211255 0.863711 0.837327 O\n0.711255 0.136289 0.662673 O\n0.788745 0.136289 0.162673 O\n0.288745 0.863711 0.337327 O\n0.233165 0.415759 0.264075 O\n0.733165 0.584241 0.235925 O\n0.766835 0.584241 0.735925 O\n0.266835 0.415759 0.764075 O\n0.290633 0.257944 0.035823 O\n0.790633 0.742056 0.464177 O\n0.709367 0.742056 0.964177 O\n0.209367 0.257944 0.535823 O\n0.103359 0.615302 0.351826 O\n0.603359 0.384698 0.148174 O\n0.896641 0.384698 0.648174 O\n0.396641 0.615302 0.851826 O\n0.093625 0.139246 0.392511 O\n0.593625 0.860754 0.107489 O\n0.906375 0.860754 0.607489 O\n0.406375 0.139246 0.892511 O\n",
"nsites": 48,
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],
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"density_atomic": 0.07285649462280165,
"volume": 658.8293912369702,
"volume_molar": 8.26575693927947,
"formula_full": "K4 Er4 S8 O32",
"formula_reduced": "KEr(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -336.80971707,
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"updated_at": "2021-11-28T01:34:30.354000Z",
"spacegroup": 14
},
{
"id": "mp-753625",
"created_at": "2022-09-04T14:43:10.420786Z",
"structure_string": "Li32 Mn4 O20 F4\n1.0\n2.433666 -4.783234 0.128284\n16.193214 7.156543 4.391079\n-2.750284 1.270080 5.185749\nLi Mn O F\n32 4 20 4\ndirect\n0.504993 0.028903 0.332858 Li\n0.754982 0.278918 0.082865 Li\n0.004956 0.528905 0.832840 Li\n0.254933 0.778921 0.582843 Li\n0.361148 0.131829 0.520103 Li\n0.611112 0.381834 0.270070 Li\n0.861151 0.631813 0.020037 Li\n0.111093 0.881832 0.770053 Li\n0.950031 0.059775 0.587376 Li\n0.200049 0.309789 0.337388 Li\n0.450022 0.559773 0.087275 Li\n0.700045 0.809793 0.837345 Li\n0.436612 0.074338 0.937063 Li\n0.686611 0.324348 0.687078 Li\n0.936624 0.574339 0.437089 Li\n0.186593 0.824351 0.187092 Li\n0.828917 0.166251 0.799797 Li\n0.078934 0.416250 0.549811 Li\n0.328896 0.666259 0.299823 Li\n0.578946 0.916246 0.049804 Li\n0.285654 0.191463 0.156298 Li\n0.535675 0.441464 0.906256 Li\n0.785662 0.691467 0.656292 Li\n0.035672 0.941450 0.406281 Li\n0.911164 0.117220 0.251842 Li\n0.161177 0.367220 0.001838 Li\n0.411143 0.617218 0.751832 Li\n0.661211 0.867204 0.501823 Li\n0.742561 0.224782 0.427278 Li\n0.992514 0.474760 0.177215 Li\n0.242484 0.724776 0.927201 Li\n0.492577 0.974768 0.677278 Li\n0.473033 0.505407 0.473413 Mn\n0.723246 0.755302 0.223596 Mn\n0.973327 0.005347 0.973690 Mn\n0.223313 0.255343 0.723707 Mn\n0.647836 0.066644 0.692991 O\n0.897826 0.316639 0.442995 O\n0.147777 0.566658 0.192954 O\n0.397765 0.816634 0.942947 O\n0.202907 0.090468 0.149119 O\n0.452973 0.340491 0.899082 O\n0.702881 0.590480 0.649102 O\n0.952898 0.840449 0.399009 O\n0.795118 0.015896 0.215834 O\n0.045041 0.265932 0.965796 O\n0.295066 0.515915 0.715794 O\n0.545065 0.765858 0.465795 O\n0.442879 0.234229 0.522152 O\n0.692873 0.484245 0.272034 O\n0.942873 0.734201 0.022020 O\n0.192955 0.984217 0.772248 O\n0.044648 0.160272 0.591635 O\n0.294545 0.410265 0.341564 O\n0.544508 0.660208 0.091522 O\n0.794561 0.910252 0.841601 O\n0.622475 0.182614 0.092384 F\n0.872471 0.432623 0.842301 F\n0.122459 0.682608 0.592371 F\n0.372539 0.932548 0.342291 F\n",
"nsites": 60,
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"elements": [
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"O",
"F"
],
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"density": 2.570050367944831,
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"volume": 541.3417916176475,
"volume_molar": 5.433394113986769,
"formula_full": "Li32 Mn4 O20 F4",
"formula_reduced": "Li8MnO5F",
"formula_anonymous": "ABC5D8",
"energy": -336.82275453,
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"updated_at": "2021-11-28T01:36:01.398000Z",
"spacegroup": 1
},
{
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"structure_string": "Co14 Te8 Br12 O24\n1.0\n4.320975 10.445416 0.000000\n-4.320975 10.445416 0.000000\n0.000000 8.436843 12.206992\nCo Te Br O\n14 8 12 24\ndirect\n0.526618 0.894170 0.619489 Co\n0.477653 0.102951 0.876508 Co\n0.473382 0.105830 0.380511 Co\n0.897049 0.522347 0.623492 Co\n0.522347 0.897049 0.123492 Co\n0.267241 0.062655 0.838939 Co\n0.000000 0.000000 0.500000 Co\n0.105830 0.473382 0.880511 Co\n0.732759 0.937345 0.161061 Co\n0.937345 0.732759 0.661061 Co\n0.000000 0.000000 0.000000 Co\n0.894170 0.526618 0.119489 Co\n0.102951 0.477653 0.376508 Co\n0.062655 0.267241 0.338939 Co\n0.323318 0.326538 0.638071 Te\n0.124705 0.110689 0.599715 Te\n0.326538 0.323318 0.138071 Te\n0.673462 0.676682 0.861929 Te\n0.889311 0.875295 0.900285 Te\n0.875295 0.889311 0.400285 Te\n0.110689 0.124705 0.099715 Te\n0.676682 0.673462 0.361929 Te\n0.902341 0.274972 0.825065 Br\n0.725028 0.097659 0.674935 Br\n0.274972 0.902341 0.325065 Br\n0.602919 0.628763 0.111038 Br\n0.291574 0.810710 0.850005 Br\n0.810710 0.291574 0.350005 Br\n0.397080 0.371237 0.888962 Br\n0.189290 0.708426 0.649995 Br\n0.097659 0.725028 0.174935 Br\n0.628763 0.602920 0.611038 Br\n0.708426 0.189290 0.149995 Br\n0.371237 0.397081 0.388962 Br\n0.058352 0.338063 0.542732 O\n0.872568 0.935835 0.007560 O\n0.492539 0.085278 0.142068 O\n0.003925 0.362756 0.030536 O\n0.996075 0.637244 0.969464 O\n0.935835 0.872568 0.507560 O\n0.064165 0.127432 0.492440 O\n0.271907 0.281946 0.799153 O\n0.507461 0.914722 0.857932 O\n0.085278 0.492539 0.642068 O\n0.123151 0.346996 0.173086 O\n0.127432 0.064165 0.992440 O\n0.914722 0.507461 0.357932 O\n0.876849 0.653004 0.826914 O\n0.346996 0.123151 0.673086 O\n0.661937 0.941648 0.957268 O\n0.637244 0.996075 0.469464 O\n0.338063 0.058352 0.042732 O\n0.653004 0.876849 0.326914 O\n0.941648 0.661937 0.457268 O\n0.281946 0.271907 0.299153 O\n0.728093 0.718054 0.200847 O\n0.718054 0.728093 0.700847 O\n0.362756 0.003925 0.530536 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Co",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Co-O-Te",
"density": 4.805254362403309,
"density_atomic": 0.0526358745809558,
"volume": 1101.910065364146,
"volume_molar": 11.441133652558083,
"formula_full": "Co14 Te8 Br12 O24",
"formula_reduced": "Co7Te4(BrO2)6",
"formula_anonymous": "A4B6C7D12",
"energy": -336.86748556,
"energy_per_atom": -5.808060095862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.03948556,
"band_gap": 2.2401,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.851000Z",
"spacegroup": 15
},
{
"id": "mp-758928",
"created_at": "2022-09-04T14:45:58.124731Z",
"structure_string": "Li8 V4 C8 O24\n1.0\n7.874488 0.000000 0.000000\n1.785961 7.673073 0.000000\n3.063941 2.433945 7.523804\nLi V C O\n8 4 8 24\ndirect\n0.657646 0.264589 0.771261 Li\n0.452058 0.618116 0.798374 Li\n0.073138 0.074469 0.784628 Li\n0.180786 0.743393 0.600396 Li\n0.547942 0.381884 0.201626 Li\n0.342354 0.735411 0.228739 Li\n0.819214 0.256607 0.399604 Li\n0.926862 0.925531 0.215372 Li\n0.244195 0.254132 0.004230 V\n0.500000 0.000000 0.500000 V\n0.755805 0.745868 0.995770 V\n0.000000 0.500000 0.500000 V\n0.380692 0.890793 0.910432 C\n0.629863 0.629277 0.413402 C\n0.370137 0.370723 0.586598 C\n0.880572 0.378882 0.911105 C\n0.619308 0.109207 0.089568 C\n0.135859 0.129387 0.414897 C\n0.864141 0.870613 0.585103 C\n0.119428 0.621118 0.088895 C\n0.696492 0.036649 0.962488 O\n0.508484 0.753626 0.927697 O\n0.197780 0.548874 0.960794 O\n0.737778 0.007527 0.568406 O\n0.420917 0.319808 0.728204 O\n0.324059 0.942617 0.772437 O\n0.016324 0.250115 0.920884 O\n0.547743 0.707940 0.536481 O\n0.452257 0.292060 0.463519 O\n0.240314 0.503576 0.565978 O\n0.675941 0.057383 0.227563 O\n0.922731 0.811315 0.722201 O\n0.579083 0.680192 0.271796 O\n0.819688 0.429772 0.775241 O\n0.262222 0.992473 0.431594 O\n0.056918 0.204931 0.541446 O\n0.943082 0.795069 0.458554 O\n0.491516 0.246374 0.072303 O\n0.180312 0.570228 0.224759 O\n0.077269 0.188685 0.277799 O\n0.759686 0.496424 0.434022 O\n0.303508 0.963351 0.037512 O\n0.983676 0.749885 0.079116 O\n0.802220 0.451126 0.039206 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.7007163533980747,
"density_atomic": 0.09678845281048877,
"volume": 454.5996833542917,
"volume_molar": 6.221962005934031,
"formula_full": "Li8 V4 C8 O24",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -336.88212035000004,
"energy_per_atom": -7.656411826136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -313.59412035,
"band_gap": 2.2015,
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"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.039000Z",
"spacegroup": 2
}
]
}